2 compounds in matrix
6 best compound-target hits listed
6 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T06 | T07 | T08 | T16 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_23 | 0.898 | 0.854 | 5 | 0.87 | 0.87 | 0.73 | 0.90 | 0.89 | |
| OHD_ACDS_23 | 0.873 | 0.873 | 1 | 0.87 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_ACDS_23 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -20.0759 | -0.945388 | 11 | 4 | Pose |
| OHD_ACDS_23 | T21 native IFP available |
T21 selection_import_t21 |
0.890 | 1.000 | 0.686 | native_similarity | final_rank_score | -26.4268 | -1.31059 | 19 | 4 | Pose |
| OHD_ACDS_23 | T06 native IFP available |
T06 selection_import_t06 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -17.9714 | -1.13597 | 17 | 6 | Pose |
| OHD_ACDS_23 | T07 native IFP available |
T07 selection_import_t07 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -28.3424 | -1.48137 | 14 | 4 | Pose |
| OHD_ACDS_23 | T08 native IFP available |
T08 selection_import_t08 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -29.212 | -1.53409 | 14 | 3 | Pose |
| OHD_ACDS_23 | T16 native IFP available |
T16 selection_import_t16 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -22.553 | -1.10426 | 11 | 5 | Pose |